[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone

C22H26FN3O — CID 95876601

IUPAC[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone
SMILESO=C(c1ccc([C@@H]2CCNC2)cc1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C22H26FN3O/c23-21-3-1-2-17(14-21)16-25-10-12-26(13-11-25)22(27)19-6-4-18(5-7-19)20-8-9-24-15-20/h1-7,14,20,24H,8-13,15-16H2/t20-/m1/s1
InChIKeyMBGCMDKSIOOTER-HXUWFJFHSA-N
MW367.47 g/mol
LogP2.86
Rot. Bonds4

About [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone (PubChem CID 95876601) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone
PubChem CID95876601
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone
SMILESO=C(c1ccc([C@@H]2CCNC2)cc1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C22H26FN3O/c23-21-3-1-2-17(14-21)16-25-10-12-26(13-11-25)22(27)19-6-4-18(5-7-19)20-8-9-24-15-20/h1-7,14,20,24H,8-13,15-16H2/t20-/m1/s1
InChIKeyMBGCMDKSIOOTER-HXUWFJFHSA-N
XLogP2.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[2-[(3S)-pyrrolidin-3-yl]phenyl]methanone
CID 95880904
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone;dihydrochloride
CID 154893496
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 24790458
[3-(azepan-1-ylmethyl)phenyl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 135115736
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 19291224
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
1-(4-fluorophenyl)-5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
CID 91955061
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 126769513
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366010

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone?
The IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone (CID 95876601) is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone is O=C(c1ccc([C@@H]2CCNC2)cc1)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone?
The InChIKey is MBGCMDKSIOOTER-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26FN3O/c23-21-3-1-2-17(14-21)16-25-10-12-26(13-11-25)22(27)19-6-4-18(5-7-19)20-8-9-24-15-20/h1-7,14,20,24H,8-13,15-16H2/t20-/m1/s1.
What are the key properties of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone?
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone has a molecular weight of 367.47 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3S)-pyrrolidin-3-yl]phenyl]methanone is sourced from PubChem (CID 95876601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).